title: A quantitative property-property relationship (QPPR) approach to estimate in vitro tissue-blood partition coefficients of organic chemicals in rats and humans.
abstract: The present study describes quantitative property-property relationships (QPPRs) for the partitioning of organic chemicals between blood and tissue homogenates from both rats and humans. The n-octanol/water partition coefficient (K[ow]) is used as a non-biological descriptor. QPPRs for human tissue-blood partition coefficients (PCs) were derived from a dataset of 24 volatile organic compounds in blood, liver, muscle, fat, kidney and brain tissue homogenates. QPPRs were also derived for the PCs of rat tissues, using a dataset of 42 volatile organic compounds in blood, liver, muscle and fat tissue homogenates. These QPPRs were evaluated using a test set of 10 compounds for human tissues and a test set of 14 compounds for rat tissues. For both human and rat test sets, it was generally observed that most estimated PCs were within a range of 50-200% of their experimental values. The present approach is concluded to offer a rapid means for the estimation of tissue-blood PCs of compounds on the basis of K(ow) values. In addition, indications for a possible role of tissue components other than lipid and water in the tissue-blood partitioning process of compounds were observed from the calibration results of the model.
authors.affiliation: Research Institute of Toxicology, Utrecht, The Netherlands.
authors.forename: J
authors.initials: J
authors.lastname: DeJongh
authors.forename: H J
authors.initials: HJ
authors.lastname: Verhaar
authors.forename: J L
authors.initials: JL
authors.lastname: Hermens
mesh_terms: D020003:1-Octanol / Q000737:chemistry; D000273:Adipose Tissue / Q000737:chemistry; D000465:Algorithms; D000818:Animals; D001923:Brain Chemistry; D006801:Humans; D006838:Hydrocarbons / Q000097:blood / Q000737:chemistry*; D008099:Liver / Q000737:chemistry; D008954:Models, Biological; D009132:Muscles / Q000737:chemistry; D051381:Rats; D014867:Water / Q000737:chemistry; D015262:Xenobiotics / Q000097:blood / Q000737:chemistry*
chemical_list: D006838:Hydrocarbons; D015262:Xenobiotics; D014867:Water; D020003:1-Octanol